Molecule ID: mol1222
SMILES: CNc1cccc2ccccc12
InChI: InChI=1S/C11H11N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.67 | IUPAC digitized pKa | 1 » 0 |
| 3.67 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.67 | OCHEM | 1 » 0 |
| 3.67 | Hunt | 1 » 0 |
| 3.67 | OCHEM | 1 » 0 |
| 3.67 | QSARToolbox | 1 » 0 |
| 3.70 | Datawarrior | 1 » 0 |
| 3.70 | OCHEM | 1 » 0 |
| 3.70 | OCHEM | 1 » 0 |
| 3.70 | OCHEM | 1 » 0 |
| 3.70 | AttenGpKa training set | 1 » 0 |
| 3.70 | QSARToolbox | 1 » 0 |